Methyl tert-butyl ether

Details

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Internal ID fbfaac68-8ead-47bd-aa95-3e06a3c7b393
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
IUPAC Name 2-methoxy-2-methylpropane
SMILES (Canonical) CC(C)(C)OC
SMILES (Isomeric) CC(C)(C)OC
InChI InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
InChI Key BZLVMXJERCGZMT-UHFFFAOYSA-N
Popularity 8,396 references in papers

Physical and Chemical Properties

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Molecular Formula C5H12O
Molecular Weight 88.15 g/mol
Exact Mass 88.088815002 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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Methyl tert-butyl ether
1634-04-4
MTBE
2-Methoxy-2-methylpropane
Methyl t-butyl ether
Propane, 2-methoxy-2-methyl-
T-BUTYL METHYL ETHER
Methyl-tert-butyl ether
Methyl-t-butyl ether
2-Methyl-2-methoxypropane
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl tert-butyl ether

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 + 0.6927 69.27%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.6660 66.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9762 97.62%
OATP1B3 inhibitior + 0.9657 96.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9309 93.09%
P-glycoprotein inhibitior - 0.9844 98.44%
P-glycoprotein substrate - 0.9898 98.98%
CYP3A4 substrate - 0.7284 72.84%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.7521 75.21%
CYP3A4 inhibition - 0.9672 96.72%
CYP2C9 inhibition - 0.9138 91.38%
CYP2C19 inhibition - 0.8808 88.08%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9042 90.42%
CYP2C8 inhibition - 0.9862 98.62%
CYP inhibitory promiscuity - 0.8536 85.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5983 59.83%
Carcinogenicity (trinary) Warning 0.5382 53.82%
Eye corrosion + 0.8708 87.08%
Eye irritation + 0.9795 97.95%
Skin irritation + 0.6699 66.99%
Skin corrosion - 0.9842 98.42%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8034 80.34%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.7851 78.51%
Respiratory toxicity - 1.0000 100.00%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.9905 99.05%
Nephrotoxicity + 0.6740 67.40%
Acute Oral Toxicity (c) III 0.8664 86.64%
Estrogen receptor binding - 0.8348 83.48%
Androgen receptor binding - 0.9400 94.00%
Thyroid receptor binding - 0.8514 85.14%
Glucocorticoid receptor binding - 0.8967 89.67%
Aromatase binding - 0.8732 87.32%
PPAR gamma - 0.8674 86.74%
Honey bee toxicity - 0.6602 66.02%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.8503 85.03%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 17782.8 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.58% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Vitis vinifera

Cross-Links

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PubChem 15413
NPASS NPC328688
ChEMBL CHEMBL1452799